(E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine

C11H12FNO2 — CID 117298332

IUPAC(E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine
SMILESNC/C=C/c1cc2c(cc1CF)OCO2
InChIInChI=1S/C11H12FNO2/c12-6-9-5-11-10(14-7-15-11)4-8(9)2-1-3-13/h1-2,4-5H,3,6-7,13H2/b2-1+
InChIKeyUHNMNBXRSLPVMZ-OWOJBTEDSA-N
MW209.22 g/mol
LogP1.86
Rot. Bonds3

About (E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine

(E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine (PubChem CID 117298332) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is (E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine
PubChem CID117298332
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name(E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine
SMILESNC/C=C/c1cc2c(cc1CF)OCO2
InChIInChI=1S/C11H12FNO2/c12-6-9-5-11-10(14-7-15-11)4-8(9)2-1-3-13/h1-2,4-5H,3,6-7,13H2/b2-1+
InChIKeyUHNMNBXRSLPVMZ-OWOJBTEDSA-N
XLogP1.86
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine
CID 117342264
(E)-3-[2-(fluoromethyl)phenyl]prop-2-en-1-amine
CID 117276329
(E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 117428270
(E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine
CID 117393186
5-[(E)-3-aminoprop-1-enyl]-1,3-benzodioxol-4-ol
CID 117283406
(E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine
CID 117371420
(E)-3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine
CID 117298329
1,3-benzodioxole-5,6-diamine;dihydrate
CID 175096617
(E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 117312664
6-fluoro-1,3-benzodioxole-5-carbaldehyde
CID 14384443
6-(3-azidoprop-1-enyl)-1,3-benzodioxole-5-carbaldehyde
CID 169462417
methyl 2-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]-2-hydroxyacetate
CID 117357005

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine (CID 117298332) is (E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine is NC/C=C/c1cc2c(cc1CF)OCO2.
What is the InChIKey of (E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine?
The InChIKey is UHNMNBXRSLPVMZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H12FNO2/c12-6-9-5-11-10(14-7-15-11)4-8(9)2-1-3-13/h1-2,4-5H,3,6-7,13H2/b2-1+.
What are the key properties of (E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine?
(E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine has a molecular weight of 209.22 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine is sourced from PubChem (CID 117298332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).